Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3059 |
2924 |
0.00 |
170.57 |
0.00 |
0.00 |
| 2 |
E |
1580 |
1510 |
0.00 |
11.94 |
0.75 |
0.86 |
| 2 |
E |
1580 |
1510 |
0.00 |
11.94 |
0.75 |
0.86 |
| 3 |
T2 |
3167 |
3027 |
22.38 |
53.31 |
0.75 |
0.86 |
| 3 |
T2 |
3167 |
3027 |
22.38 |
53.31 |
0.75 |
0.86 |
| 3 |
T2 |
3167 |
3027 |
22.38 |
53.31 |
0.75 |
0.86 |
| 4 |
T2 |
1355 |
1295 |
12.11 |
0.28 |
0.75 |
0.86 |
| 4 |
T2 |
1355 |
1295 |
12.11 |
0.28 |
0.75 |
0.86 |
| 4 |
T2 |
1355 |
1295 |
12.11 |
0.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9892.8 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 9455.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.